Spectral Study of (4´-Phenyl)-1,2,4-Triazol-1-Ium-Phenacylid (PTPhY) in Ternary Solutions

Abstract

The molecule of (4 ′-phenyl)-1,2,4-triazol-1-ium-phenacylid (PTPhY) is studied in two types of ternary solutions. In the first category, the binary solvent contains two hydroxyl miscible liquids, and the second one contains one protic and one non-protic solvents. The potential energy in pairs of the type hydroxyl solvent-ylid is estimated in the frame of the statistical cell model of ternary solutions. From the viewpoint of interactions in the first ylid solvation shell, the statistical average weight of the active solvent differs from its molar fraction in the binary solvent.

Spectral Study of Two Carbanion Mono-substituted 4�-phenyl-1,2,4-triazol-1-ium Phenacylids in Binary Protic Solvents

“…As all cycloimmonium ylids, 1,2,4-triazol-1-ium ylids show a visible electronic absorption band of low intensity, attributed to an intramolecular charge transfer (ICT) [14,24,25] from the carbanion towards the heterocycle and sensitive to the solvent nature.…”

“…So, knowledge about their interactions with the liquids in which are solved are of a great importance. Previous studies give some conclusions regarding intermolecular interactions in 1,2,4-triazolium ylids in solutions [13][14][15] and also in other cycloimmonium ylid solutions [16,17], based on the visible electronic absorption band of these compounds which is very sensitive to the solvent nature. They emphasized the presence of the universal interactions in a-protic solvents and supplementary of the specific interactions in the protic solvents [16].…”

“…The spectral study in different solvents with various physical-chemical properties becomes very difficult due to the small solubility of triazolium ylids. Some researches regarding the ternary solutions of https://doi.org/10.37358/RC.20.9.8311 1,2,4 triazolium ylids in protic and aprotic solvents established correlations between the energies in molecular pairs of the types ylid-protic solvent and ylid-aprotic solvent molecules [13,14]. Now, in this study, one uses a binary solvent composed by water and one alcohol (ethanol, or methanol) in order to study the difference between the strength of the hydrogen bond made between the studied ylids and hydroxyl solvents and to characterize the composition of the first solvation shell formed around the complex realized by hydrogen bond.…”

“…Supplementary information regarding the contribution of the specific interactions in the ternary solutions are added to the previous results obtained in the study of the influence of the binary solvent containing one protic and one non-protic solvent and some cycloimmonium ylids [14][15][16][17].…”

Electro-Optical and Spectral Comparative Study of Some Triazolium Methylids with Biomedical Applications

“…The results obtained by quantum mechanics study are compared with spectral data in various dipolar solvents. The spectral characteristics of some 1, 2, 4 triazolium ylids were studied both in binary [11,12] and ternary solutions [13]. By using the statistical cell model of the ternary solutions [14], the interaction energy in molecular pairs of the type ylid -hydroxilic solvent was estimated [15].…”